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On-site measurements of water salinity (which can be directly evaluated from the electrical conductivity) in deep-sea sediments is technically the primary source of indirect information on the capacity of the marine deposits of methane…
The crystallization of complex, concentrated alloys can result in atomic-level short-range order, composition gradients, and phase separation. These features govern the properties of the resulting alloy. While nucleation and growth in…
The conformation of polyelectrolytes in the solution state has long been of interest in polymer science. Herein we utilize all atom molecular dynamics simulations (MD) and small-angle x-ray scattering experiments (SAXS) to elucidate the…
Enormous enhancement in the viscosity of a liquid near its glass transition is generally connected to the growing many-body static correlations near the transition, often coined as `amorphous ordering'. Estimating the length scales of such…
Segregation, precipitation, and phase separation in Fe-Cr systems is investigated. Monte Carlo simulations using semiempirical interatomic potential, first-principles total energy calculations, and experimental spectroscopy are used. In…
The solvation structures and ion dynamics of CaCl$_2$ aqueous electrolytes have been investigated using ab initio molecular dynamics simulations and molecular dynamics simulations with deep learning potentials. We found multiple solvation…
The transport properties of an ionic model for liquid silica at high temperatures and pressure are investigated using molecular dynamics simulations. With increasing pressure, a clear change from "strong" to "fragile" behaviour (according…
We have studied the solubility of molecular hydrogen in bulk liquid $^4$He at zero temperature using the diffusion Monte Carlo method and realistic interatomic potentials between the different species of the mixture. Around the $^4$He…
Analogous to the aqueous solution where the pH of the solvent affects its multiple behaviors, the Lewis acidity-basicity of molten salts also greatly influences their thermophysical and thermochemical properties. In the study, we develop…
This paper examines the response of electrolyte-saturated polymer gels, embedded with charged spherical inclusions, to a weak gradient of electrolyte concentration. These composites present a model system to study microscale electrokinetic…
We study the role of viscosity in the early stages of relativistic heavy ion collisions. We investigate the role of viscosity on the chemical equilibration of a parton gas. In the presence of viscosity the lifetime of the system is…
In this paper we investigate the complexity of model selection and model testing for dynamical systems with toric steady states. Such systems frequently arise in the study of chemical reaction networks. We do this by formulating these tasks…
We present a series of hydrodynamic simulations of isolated galaxies with stellar mass of $10^{9} \, \rm{M}_{\odot}$. The models use a resolution of $750 \, \rm{M}_{\odot}$ per particle and include a treatment for the full non-equilibrium…
The properties of clusters of galaxies offer key insights into the assembly process of structure in the universe. Numerical simulations of cosmic structure formation in a hierarchical, dark matter dominated universe suggest that galaxy…
In this paper we compare different force fields that are widely used (Gromacs, Charmm-22/x-Plor, Charmm-27, Amber-1999, OPLS-AA) in biophysical simulations containing aqueous NaCl. We show that the uncertainties of the microscopic…
We propose a generalisation of molecular density functional theory to describe inhomogeneous solvent mixture, with the objective of modelling electrolytic solutions. Two electrolytic models are presented, both within the HNC approximation.…
Ionic liquid ion sources are a promising technology that can be used for many applications from space propulsion to focused ion beam microetching. Ionic liquid ion sources produce ion beams by extracting single ions and metastable solvated…
We report here how the hydration of complex surfaces can be efficiently studied thanks to recent advances in classical molecular density functional theory. This is illustrated on the example of the pyrophylite clay. After presenting the…
This study investigates the interfacial tension, fluid mobility, and crystallization behavior of various saline and additive-modified solutions in a microfluidic chip environment, simulating pore-scale processes during CO2 injection. The…
Bulk viscosity is an important transport coefficient that exists in the hydrodynamical limit only when the underlying theory is non-conformal. One example being thermal QCD with large number of colors. We study bulk viscosity in such a…